SEQ2FUN

BioLiP

PDB CCD ID: 00S
Number of entries in BioLiP: 0
Chemical formula: C8 H11 N3
InChI: InChI=1S/C8H11N3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H3,10,11)
InChIKey: CHOGNBXWAZDZBM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1CN)C(=N)N
ACDLabs 12.01[N@H]=C(c1ccc(cc1)CN)N
CACTVS 3.370NCc1ccc(cc1)C(N)=N
OpenEye OEToolkits 1.7.0[H]/N=C(/c1ccc(cc1)CN)\N
Name:4-(aminomethyl)benzenecarboximidamide
ChEMBL: CHEMBL187301
ZINC: ZINC000004202450
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).